1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid

C24H28FNO6 — CID 22012237

IUPAC1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(CCCN1CCC2(CC1)OCc1ccccc12)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO2.C2H2O4/c23-19-9-7-17(8-10-19)21(25)6-3-13-24-14-11-22(12-15-24)20-5-2-1-4-18(20)16-26-22;3-1(4)2(5)6/h1-2,4-5,7-10,21,25H,3,6,11-16H2;(H,3,4)(H,5,6)
InChIKeyIDGJHTYUCXACAR-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.32
Rot. Bonds5

About 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid

1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid (PubChem CID 22012237) has the molecular formula C24H28FNO6 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid
PubChem CID22012237
Molecular FormulaC24H28FNO6
Molecular Weight445.49 g/mol
Exact Mass445.19
IUPAC Name1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(CCCN1CCC2(CC1)OCc1ccccc12)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO2.C2H2O4/c23-19-9-7-17(8-10-19)21(25)6-3-13-24-14-11-22(12-15-24)20-5-2-1-4-18(20)16-26-22;3-1(4)2(5)6/h1-2,4-5,7-10,21,25H,3,6,11-16H2;(H,3,4)(H,5,6)
InChIKeyIDGJHTYUCXACAR-UHFFFAOYSA-N
XLogP3.32
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid?
The IUPAC name of 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid (CID 22012237) is 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid is O=C(O)C(=O)O.OC(CCCN1CCC2(CC1)OCc1ccccc12)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid?
The InChIKey is IDGJHTYUCXACAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2.C2H2O4/c23-19-9-7-17(8-10-19)21(25)6-3-13-24-14-11-22(12-15-24)20-5-2-1-4-18(20)16-26-22;3-1(4)2(5)6/h1-2,4-5,7-10,21,25H,3,6,11-16H2;(H,3,4)(H,5,6).
What are the key properties of 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid?
1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid has a molecular weight of 445.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid is sourced from PubChem (CID 22012237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).